中国有色金属学报（英文版）
中國有色金屬學報（英文版）
중국유색금속학보（영문판）
TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
2012年
3期
661-664
,共4页
Ni3Al%超内禀层错能%复杂层错能%合金元素%第一性原理
Ni3Al%超內稟層錯能%複雜層錯能%閤金元素%第一性原理
Ni3Al%초내품층착능%복잡층착능%합금원소%제일성원리
Ni3Al%superlattiee intrinsic stacking fault%complex stacking fault%alloying element%first-principles
采用第一性原理方法计算了不同Al含量二元Ni3Al合金以及添加Ti、Mo、Pd、Ta、W、Re和Pt等主要合金元素的三元Ni3Al合金的超内禀层错能和复杂层错能.结果表明:随着Al含量的增加,Ni3Al合金的超内禀层错能和复杂层错能显著升高；与Ni-23.75Al合金相比,占据Ni3Al中Ni亚点阵位置的合金元素Pd和Pt不改变合金的超内禀层错能和复杂层错能,而占据Ni3Al中Al亚点阵位置的合金元素Ti、Mo、Ta、W和Re则显著增大合金的超内禀层错能和复杂层错能.这表明Ni3Al金属间化合物的超内禀层错能和复杂层错能与合金中的Al含量以及添加合金元素的占位相关联.
採用第一性原理方法計算瞭不同Al含量二元Ni3Al閤金以及添加Ti、Mo、Pd、Ta、W、Re和Pt等主要閤金元素的三元Ni3Al閤金的超內稟層錯能和複雜層錯能.結果錶明:隨著Al含量的增加,Ni3Al閤金的超內稟層錯能和複雜層錯能顯著升高；與Ni-23.75Al閤金相比,佔據Ni3Al中Ni亞點陣位置的閤金元素Pd和Pt不改變閤金的超內稟層錯能和複雜層錯能,而佔據Ni3Al中Al亞點陣位置的閤金元素Ti、Mo、Ta、W和Re則顯著增大閤金的超內稟層錯能和複雜層錯能.這錶明Ni3Al金屬間化閤物的超內稟層錯能和複雜層錯能與閤金中的Al含量以及添加閤金元素的佔位相關聯.
채용제일성원리방법계산료불동Al함량이원Ni3Al합금이급첨가Ti、Mo、Pd、Ta、W、Re화Pt등주요합금원소적삼원Ni3Al합금적초내품층착능화복잡층착능.결과표명:수착Al함량적증가,Ni3Al합금적초내품층착능화복잡층착능현저승고；여Ni-23.75Al합금상비,점거Ni3Al중Ni아점진위치적합금원소Pd화Pt불개변합금적초내품층착능화복잡층착능,이점거Ni3Al중Al아점진위치적합금원소Ti、Mo、Ta、W화Re칙현저증대합금적초내품층착능화복잡층착능.저표명Ni3Al금속간화합물적초내품층착능화복잡층착능여합금중적Al함량이급첨가합금원소적점위상관련.
The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault (SISF) and complex stacking fault (CSF) energies of the binary Ni3Al alloys with different Al contents and the ternary Ni3Al intermetallic alloys with addition of alloying elements,such as Pd,Pt,Ti,Mo,Ta,W and Re.The results show that the energies of SISF and CSF increase significantly with increase of Al contents in Ni3Al.Addition of Pd and Pt occupying the Ni sublattices does not change the SISF and CSF energies of Ni3Al markedly in comparison with the Ni-23.75Al alloy.While addition of alloying elements,such as Ti,Mo,Ta,W and Re,occupying the Al sublattices dramatically increases the SISF and CSF energies of Ni3Al.The results suggest that the energies of SISF and CSF are dependent both on the Al contents and on the site occupancy of the ternary alloying element in Ni3Al intermetallic alloys.
